220 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.534500 0.000000 0.000000 }, { 5.761239 13.343906 0.000000 }, { 2.952877 1.941438 21.649062 }] Ce 14.976324 13.857970 12.896996 1.915123 Ce 6.065891 7.999598 19.576597 1.915164 Ce 8.272292 1.427374 8.752066 1.915136 Ce 17.182725 7.285746 2.072465 1.915115 Si 16.432468 5.643836 10.956374 0.645133 Si 13.029972 3.406785 21.517219 0.645131 Si 6.816148 9.641508 10.692688 0.645131 Si 10.218644 11.878559 0.131843 0.645133 H 16.457845 10.468931 11.658020 0.101843 H 16.608086 8.526539 10.428353 0.100674 H 16.105237 6.395570 13.747154 0.106236 H 16.010303 8.313167 14.968161 0.101185 H 13.548987 6.006881 10.930611 0.099239 H 11.691009 4.798689 11.519466 0.115659 H 14.024736 1.774819 12.723154 0.122500 H 15.893334 2.980438 12.075847 0.100087 H 3.994747 7.178940 6.873577 0.108371 H 3.840482 6.723941 9.120750 0.096307 H 14.651545 5.346157 8.577358 0.101649 H 14.842325 5.744893 6.312866 0.118991 H 4.124068 5.698685 12.954799 0.100000 H 5.978146 4.402540 13.381285 0.122758 H 5.085209 2.101103 10.216192 0.113392 H 3.202431 3.345887 9.856818 0.107382 H 16.098168 10.012664 15.706394 0.431942 H 8.590066 5.296076 20.815573 0.101849 H 7.360916 2.446772 0.396178 0.100680 H 12.469525 4.005187 18.726439 0.106245 H 10.746638 4.852448 17.505432 0.101194 H 13.839630 6.197972 21.542982 0.099241 H 15.685325 7.424845 20.954127 0.115663 H 17.536444 4.083673 19.750439 0.122504 H 15.688901 2.846029 20.397746 0.100091 H 13.597849 13.492722 3.950954 0.108375 H 14.076725 13.453997 1.703781 0.096308 H 11.056317 2.982391 2.247173 0.101648 H 10.614622 2.965291 4.511665 0.118993 H 17.858465 14.728683 19.518794 0.100002 H 18.313509 12.512712 19.092308 0.122761 H 17.827492 10.478814 0.608339 0.113390 H 17.430978 12.700777 0.967713 0.107385 H 9.151528 5.445434 16.767199 0.431955 H 6.790771 4.816413 9.991042 0.101845 H 6.640530 6.758805 11.220709 0.100677 H 7.143379 8.889774 7.901908 0.106240 H 7.238313 6.972177 6.680901 0.101188 H 9.699629 9.278463 10.718451 0.099239 H 11.557607 10.486655 10.129596 0.115661 H 9.223880 13.510525 8.925908 0.122502 H 7.355282 12.304906 9.573215 0.100090 H 19.253869 8.106404 14.775485 0.108375 H 19.408134 8.561403 12.528312 0.096310 H 8.597071 9.939187 13.071704 0.101650 H 8.406291 9.540451 15.336196 0.118998 H 19.124548 9.586659 8.694263 0.100001 H 17.270470 10.882804 8.267777 0.122760 H 18.163407 13.184241 11.432870 0.113391 H 20.046185 11.939457 11.792244 0.107383 H 7.150448 5.272680 5.942668 0.431946 H 14.658550 9.989268 0.833489 0.101841 H 15.887700 12.838572 21.252884 0.100672 H 10.779091 11.280157 2.922623 0.106236 H 12.501978 10.432896 4.143630 0.101184 H 9.408986 9.087372 0.106080 0.099241 H 7.563291 7.860499 0.694935 0.115664 H 5.712172 11.201671 1.898623 0.122505 H 7.559715 12.439315 1.251316 0.100090 H 9.650767 1.792622 17.698108 0.108371 H 9.171891 1.831347 19.945281 0.096306 H 12.192299 12.302953 19.401889 0.101646 H 12.633994 12.320053 17.137397 0.118988 H 5.390151 0.556661 2.130268 0.100001 H 4.935107 2.772632 2.556754 0.122759 H 5.421124 4.806530 21.040723 0.113394 H 5.817638 2.584567 20.681349 0.107382 H 14.097088 9.839910 4.881863 0.431942 C 16.155072 10.854696 14.258938 0.632196 C 16.193226 9.593537 13.444717 -0.089970 C 16.384796 9.644952 12.085156 -0.078700 C 16.469030 8.473337 11.345407 -0.069183 C 16.353974 7.233765 11.932530 -0.183110 C 16.179360 7.214522 13.311575 -0.053557 C 16.112664 8.365177 14.045262 -0.129917 C 14.939095 4.617834 11.420746 -0.203544 C 13.652550 5.149946 11.277429 -0.086245 C 12.537378 4.432041 11.638969 -0.112384 C 12.668205 3.161097 12.182793 -0.006210 C 11.461548 2.360108 12.562734 0.569372 C 13.925594 2.623194 12.352305 -0.103391 C 15.048212 3.353640 11.965437 -0.079389 C 6.955548 2.304482 12.104640 0.614148 C 16.857535 6.720088 4.883162 0.584059 C 16.706130 6.479115 6.349020 -0.002994 C 17.753284 6.792993 7.212385 -0.105743 C 17.652323 6.537404 8.564369 -0.093088 C 16.483259 6.003855 9.114255 -0.196889 C 15.438479 5.708738 8.241365 -0.085711 C 15.553372 5.946729 6.876175 -0.101630 C 3.447917 4.669303 11.350387 -0.195803 C 4.307619 4.968877 12.408376 -0.090317 C 5.428652 4.199893 12.658640 -0.093626 C 5.737118 3.124102 11.834243 -0.024186 C 4.890201 2.817645 10.775388 -0.100714 C 3.767467 3.574043 10.557382 -0.071954 C 8.355915 5.726958 18.214655 0.632198 C 9.498642 5.192027 19.028876 -0.089978 C 9.375504 5.036530 20.388437 -0.078694 C 10.417756 4.494787 21.128186 -0.069180 C 11.601395 4.109071 20.541063 -0.183111 C 11.688276 4.261754 19.162018 -0.053552 C 10.658315 4.779087 18.428331 -0.129910 C 14.563878 4.371138 21.052847 -0.203548 C 14.585318 5.763217 21.196164 -0.086244 C 15.686453 6.502473 20.834624 -0.112385 C 16.801429 5.878582 20.290800 -0.006203 C 18.015104 6.668896 19.910859 0.569373 C 16.796861 4.510975 20.121288 -0.103390 C 15.681263 3.769854 20.508156 -0.079389 C 19.852278 10.783738 20.368953 0.614155 C 8.920514 1.501709 5.941369 0.584050 C 9.201762 1.545193 4.475511 -0.002993 C 8.498521 0.708233 3.612146 -0.105739 C 8.773192 0.699613 2.260162 -0.093086 C 9.726434 1.561423 1.710276 -0.196889 C 10.411510 2.403640 2.583166 -0.085711 C 10.147472 2.392495 3.948356 -0.101630 C 19.071540 14.941418 21.123206 -0.195801 C 18.455734 14.270884 20.065217 -0.090315 C 18.717368 12.936868 19.814953 -0.093619 C 19.582764 12.227244 20.639350 -0.024182 C 17.246944 10.941873 0.049143 -0.100712 C 16.997540 12.272462 0.267149 -0.071954 C 7.093544 4.430648 7.390124 0.632197 C 7.055390 5.691807 8.204345 -0.089977 C 6.863820 5.640392 9.563906 -0.078696 C 6.779586 6.812007 10.303655 -0.069185 C 6.894642 8.051579 9.716532 -0.183111 C 7.069256 8.070822 8.337487 -0.053555 C 7.135952 6.920167 7.603800 -0.129913 C 8.309521 10.667510 10.228316 -0.203544 C 9.596066 10.135398 10.371633 -0.086245 C 10.711238 10.853303 10.010093 -0.112383 C 10.580411 12.124247 9.466269 -0.006208 C 11.787068 12.925236 9.086328 0.569379 C 9.323022 12.662150 9.296757 -0.103388 C 8.200404 11.931704 9.683625 -0.079388 C 16.293068 12.980862 9.544422 0.614149 C 6.391081 8.565256 16.765900 0.584062 C 6.542486 8.806229 15.300042 -0.002994 C 5.495332 8.492351 14.436677 -0.105738 C 5.596293 8.747940 13.084693 -0.093085 C 6.765357 9.281489 12.534807 -0.196884 C 7.810137 9.576606 13.407697 -0.085709 C 7.695244 9.338615 14.772887 -0.101632 C 19.800699 10.616041 10.298675 -0.195804 C 18.940997 10.316467 9.240686 -0.090316 C 17.819964 11.085451 8.990422 -0.093621 C 17.511498 12.161242 9.814819 -0.024183 C 18.358415 12.467699 10.873674 -0.100712 C 19.481149 11.711301 11.091680 -0.071955 C 14.892701 9.558386 3.434407 0.632187 C 13.749974 10.093317 2.620186 -0.089965 C 13.873112 10.248814 1.260625 -0.078706 C 12.830860 10.790557 0.520876 -0.069185 C 11.647221 11.176273 1.107999 -0.183116 C 11.560340 11.023590 2.487044 -0.053559 C 12.590301 10.506257 3.220731 -0.129919 C 8.684738 10.914206 0.596215 -0.203539 C 8.663298 9.522127 0.452898 -0.086242 C 7.562163 8.782871 0.814438 -0.112383 C 6.447187 9.406762 1.358262 -0.006211 C 5.233512 8.616448 1.738203 0.569379 C 6.451755 10.774369 1.527774 -0.103387 C 7.567353 11.515490 1.140906 -0.079386 C 3.396338 4.501606 1.280109 0.614136 C 14.328102 13.783635 15.707693 0.584045 C 14.046854 13.740151 17.173551 -0.002996 C 14.750095 14.577111 18.036916 -0.105744 C 14.475424 14.585731 19.388900 -0.093089 C 13.522182 13.723921 19.938786 -0.196887 C 12.837106 12.881704 19.065896 -0.085715 C 13.101144 12.892849 17.700706 -0.101632 C 4.177076 0.343926 0.525856 -0.195806 C 4.792882 1.014460 1.583845 -0.090316 C 4.531248 2.348476 1.834109 -0.093627 C 3.665852 3.058100 1.009712 -0.024187 C 6.001672 4.343471 21.599919 -0.100715 C 6.251076 3.012882 21.381913 -0.071957 O 16.103740 10.796101 15.469987 -0.428726 O 16.235079 11.955406 13.630682 -0.594350 O 11.624497 1.264327 13.162630 -0.585286 O 10.303415 2.774060 12.249039 -0.624043 O 7.404597 2.247293 13.265896 -0.559004 O 15.934558 6.359037 4.094920 -0.641082 O 17.907427 7.270655 4.447150 -0.593996 O 7.507320 1.647818 11.147751 -0.723564 O 8.430057 5.750859 17.003606 -0.428707 O 7.313656 6.089808 18.842911 -0.594360 O 18.956533 6.084945 19.310963 -0.585309 O 18.094126 7.896244 20.224554 -0.624040 O 19.726787 10.348804 19.207697 -0.559019 O 9.617842 2.205966 6.729611 -0.641083 O 7.998887 0.756055 6.377381 -0.593976 O 20.236438 10.016874 21.325842 -0.723573 O 7.144876 4.489243 6.179075 -0.428716 O 7.013537 3.329938 8.018380 -0.594355 O 11.624119 14.021017 8.486432 -0.585293 O 12.945201 12.511284 9.400023 -0.624035 O 15.844019 13.038051 8.383166 -0.559007 O 7.314058 8.926307 17.554142 -0.641084 O 5.341189 8.014689 17.201912 -0.593982 O 15.741296 13.637526 10.501311 -0.723569 O 14.818559 9.534485 4.645456 -0.428733 O 15.934960 9.195536 2.806151 -0.594349 O 4.292083 9.200399 2.338099 -0.585278 O 5.154490 7.389100 1.424508 -0.624046 O 3.521829 4.936540 2.441365 -0.558997 O 13.630774 13.079378 14.919451 -0.641082 O 15.249729 14.529289 15.271681 -0.593982 O 3.012178 5.268470 0.323220 -0.723544 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Ce 14.976324 13.857970 12.896996 1.915123 225.919364 0.62082556E+04 0.25530201E+06 25.104265 21.753432 1.522349 2.092390 0.998448 99.881439 268.997854 0.521080 0.285836 -1.299352 0.025258 0.009506 -0.005932 0.027632 0.050531 0.033877 0.072187 -0.000240 -0.114183 -0.087105 -0.022083 0.109188 29.583674 27.148152 -5.881493 -2.574733 26.617320 -4.414524 34.985549 0.999595 2 Ce 6.065891 7.999598 19.576597 1.915164 225.929009 0.62086085E+04 0.25531452E+06 25.101230 21.750815 1.523190 2.092595 0.998447 99.903038 269.035612 0.521239 0.285751 -1.299477 -0.018950 -0.019490 0.005876 0.027811 0.034087 0.079378 0.001982 0.073745 -0.111215 -0.086392 -0.022068 0.108460 29.580058 22.417375 -3.839863 -5.072931 31.341886 -0.613748 34.980915 0.999787 3 Ce 8.272292 1.427374 8.752066 1.915136 225.930252 0.62086458E+04 0.25531797E+06 25.102303 21.751732 1.522943 2.092529 0.998448 99.898240 269.028982 0.521194 0.285774 -1.299444 -0.025453 -0.009641 0.005886 0.027847 0.050336 0.033480 0.071893 -0.000872 -0.112804 -0.086493 -0.022122 0.108614 29.581338 27.146044 -5.881184 -2.574446 26.615389 -4.414246 34.982581 0.999759 4 Ce 17.182725 7.285746 2.072465 1.915115 225.915388 0.62081149E+04 0.25529651E+06 25.105134 21.754189 1.522109 2.092331 0.998449 99.874588 268.985536 0.521031 0.285863 -1.299313 0.018722 0.019428 -0.005976 0.027635 0.034519 0.079888 0.002553 0.073514 -0.114502 -0.087306 -0.021974 0.109281 29.584699 22.420758 -3.840193 -5.073629 31.346465 -0.614093 34.986875 0.999555 5 Si 16.432468 5.643836 10.956374 0.645133 127.517300 0.24395277E+04 0.85818786E+05 19.993110 15.251957 0.244720 1.837005 0.996996 54.826834 175.846020 0.486915 0.357583 -1.137114 -0.002150 0.004499 -0.001822 0.005309 -0.000963 0.014634 -0.003327 -0.005658 -0.014417 -0.017572 0.004325 0.013247 25.274974 26.767688 1.322788 -3.134318 26.411075 0.696230 22.646160 0.000513 6 Si 13.029972 3.406785 21.517219 0.645131 127.519036 0.24395620E+04 0.85820301E+05 19.993271 15.252058 0.244729 1.837004 0.996996 54.827355 175.848050 0.486913 0.357583 -1.137114 -0.003275 0.003755 0.001825 0.005306 -0.002722 0.002745 0.014754 0.002486 -0.014400 -0.017571 0.004326 0.013245 25.275205 27.430188 1.036812 -0.603129 25.749093 -3.153565 22.646335 0.000513 7 Si 6.816148 9.641508 10.692688 0.645131 127.518425 0.24395515E+04 0.85819836E+05 19.993212 15.252027 0.244726 1.837004 0.996996 54.827170 175.847327 0.486914 0.357583 -1.137114 0.002149 -0.004496 0.001824 0.005307 -0.000962 0.014633 -0.003329 -0.005664 -0.014398 -0.017570 0.004325 0.013245 25.275112 26.767770 1.322762 -3.134304 26.411311 0.696287 22.646254 0.000513 8 Si 10.218644 11.878559 0.131843 0.645133 127.516773 0.24395174E+04 0.85818333E+05 19.993058 15.251926 0.244717 1.837006 0.996996 54.826676 175.845399 0.486915 0.357583 -1.137114 0.003280 -0.003758 -0.001822 0.005310 -0.002718 0.002746 0.014754 0.002479 -0.014421 -0.017571 0.004326 0.013246 25.274892 27.429731 1.036880 -0.603192 25.748853 -3.153515 22.646092 0.000514 9 H 16.457845 10.468931 11.658020 0.101843 1.129280 0.82925281E+01 0.82895094E+02 1.828284 1.708919 -1.435608 2.180078 0.993940 3.941490 11.470624 0.463956 1.320648 -0.696998 0.003564 0.028002 -0.017433 0.033177 -0.001995 0.004341 -0.004732 -0.010892 0.015776 -0.009394 -0.000728 0.010122 1.891221 1.449960 0.078613 -0.097808 2.475758 -0.399844 1.747945 -0.000008 10 H 16.608086 8.526539 10.428353 0.100674 1.159306 0.87465529E+01 0.87882120E+02 1.817622 1.724983 -1.251430 2.273848 0.995317 3.707996 10.532446 0.477836 1.275745 -0.708848 0.003534 0.004153 -0.036472 0.036878 -0.003871 0.000235 -0.004381 -0.010406 0.034038 -0.012218 -0.000665 0.012884 1.853165 1.444489 0.025978 -0.178040 1.654077 0.075420 2.460930 -0.000077 11 H 16.105237 6.395570 13.747154 0.106236 1.168797 0.85131698E+01 0.83570906E+02 1.739092 1.636548 -0.797771 2.497166 0.999485 3.273295 8.708158 0.528865 1.179770 -0.734866 -0.003314 -0.034688 0.020123 0.040239 0.000208 -0.004272 -0.005974 -0.026425 0.029849 -0.018839 0.003369 0.015470 1.782653 1.440378 0.112705 -0.061177 2.306340 -0.257246 1.601241 -0.000086 12 H 16.010303 8.313167 14.968161 0.101185 1.078846 0.76559139E+01 0.72637657E+02 1.590964 1.505870 -0.765147 2.505324 0.999474 3.169479 8.087798 0.581209 1.110732 -0.751676 -0.002173 -0.014681 0.035229 0.038227 0.000586 -0.002991 -0.004309 -0.024366 0.041937 -0.019442 0.003448 0.015994 1.618917 1.278501 0.002078 -0.113773 1.465772 0.061340 2.112477 0.000039 13 H 13.548987 6.006881 10.930611 0.099239 1.166860 0.85008637E+01 0.83396644E+02 1.726537 1.626095 -0.814398 2.482338 0.999279 3.341327 8.878201 0.535255 1.166433 -0.737163 -0.007751 0.036187 -0.013757 0.039482 -0.005076 -0.000776 -0.010786 -0.000016 -0.047256 -0.020173 0.005229 0.014944 1.769267 1.551678 0.044020 -0.045095 2.245534 -0.332381 1.510587 0.000026 14 H 11.691009 4.798689 11.519466 0.115659 1.163278 0.84077213E+01 0.82118798E+02 1.708378 1.605388 -1.015264 2.396731 0.997973 3.305173 8.715076 0.545543 1.149510 -0.741098 -0.034643 0.016683 -0.005503 0.038843 -0.009153 0.001065 -0.010644 -0.001761 -0.036867 -0.017378 -0.000571 0.017950 1.750660 2.319770 -0.234437 0.053092 1.587503 -0.085505 1.344708 -0.000015 15 H 14.024736 1.774819 12.723154 0.122500 1.111577 0.79667543E+01 0.76897875E+02 1.675374 1.577529 -0.850769 2.479789 0.999394 3.207735 8.453852 0.541712 1.171398 -0.736393 0.006047 -0.035926 0.016243 0.039888 -0.007408 0.003391 -0.010165 -0.006965 -0.036596 -0.016217 -0.001699 0.017917 1.716791 1.494042 0.075960 -0.026693 2.225164 -0.293720 1.431168 -0.000020 16 H 15.893334 2.980438 12.075847 0.100087 1.192177 0.86893478E+01 0.85964353E+02 1.765653 1.653594 -1.019350 2.382220 0.998147 3.437884 9.260854 0.524654 1.180053 -0.732889 0.033220 -0.019854 0.006838 0.039300 -0.007997 0.004131 -0.011528 -0.001501 -0.032115 -0.016568 -0.001440 0.018008 1.815192 2.500062 -0.194214 -0.004706 1.593030 -0.060711 1.352482 0.000002 17 H 3.994747 7.178940 6.873577 0.108371 1.106588 0.82909409E+01 0.81835285E+02 1.730372 1.654442 -1.201097 2.301587 0.995774 3.587165 9.954308 0.501232 1.238029 -0.717348 0.028351 0.018434 -0.013940 0.036577 0.010461 -0.000882 -0.002557 0.009379 -0.001255 -0.011510 -0.000531 0.012041 1.743677 2.010935 0.273709 -0.172119 1.493957 -0.111807 1.726138 -0.000002 18 H 3.840482 6.723941 9.120750 0.096307 1.001718 0.72309172E+01 0.70173516E+02 1.730104 1.628830 -1.171105 2.314028 0.994486 3.809388 11.089727 0.458708 1.375908 -0.686704 0.029281 0.007071 0.020111 0.036219 0.008395 0.002079 0.000323 0.018877 0.021632 -0.016245 0.005875 0.010370 1.794388 2.026412 0.140335 0.450845 1.468324 0.098291 1.888428 0.000003 19 H 14.651545 5.346157 8.577358 0.101649 1.191984 0.85659097E+01 0.84297265E+02 1.751678 1.630605 -1.036228 2.375983 0.997675 3.418432 9.133372 0.534701 1.164006 -0.736653 -0.033590 -0.016784 0.008581 0.038518 0.011274 0.004023 0.000516 0.020648 0.004726 -0.016151 0.000568 0.015583 1.808535 2.117567 0.378751 -0.387021 1.526209 -0.230036 1.781831 0.000001 20 H 14.842325 5.744893 6.312866 0.118991 1.164199 0.84429525E+01 0.82429323E+02 1.705519 1.606985 -0.977997 2.417771 0.998359 3.245870 8.516455 0.546963 1.146992 -0.742582 -0.029599 -0.010969 -0.022159 0.038568 0.011359 0.003049 -0.000888 0.024285 -0.000757 -0.016733 -0.000385 0.017118 1.737157 1.901058 0.176492 0.415414 1.392728 0.068776 1.917685 -0.000018 21 H 4.124068 5.698685 12.954799 0.100000 1.131026 0.81134785E+01 0.79813707E+02 1.776317 1.650980 -1.041003 2.375099 0.997133 3.579835 9.983278 0.494229 1.259818 -0.712775 -0.003582 0.027361 0.024946 0.037199 -0.004721 0.006840 0.011250 -0.003273 0.012672 -0.015246 0.001511 0.013735 1.849171 1.591636 -0.266250 -0.099781 2.229511 0.514661 1.726366 -0.000002 22 H 5.978146 4.402540 13.381285 0.122758 1.045920 0.74870407E+01 0.71227635E+02 1.612044 1.532684 -0.869547 2.472287 0.999365 3.170232 8.322696 0.547194 1.176593 -0.734820 0.020788 0.008209 0.033112 0.039949 -0.002381 0.007491 0.011721 0.004899 0.016390 -0.015325 0.000491 0.014834 1.639488 1.641433 -0.003679 0.408516 1.427707 0.123957 1.849322 -0.000010 23 H 5.085209 2.101103 10.216192 0.113392 1.022424 0.71365520E+01 0.68953616E+02 1.740053 1.605990 -1.298863 2.258124 0.994015 3.801393 11.001922 0.467745 1.355279 -0.690072 0.003744 -0.026145 -0.023296 0.035218 -0.005370 0.010769 0.002961 -0.005685 0.004557 -0.014344 0.004159 0.010184 1.819492 1.553795 -0.242940 -0.121031 2.231540 0.516846 1.673140 0.000001 24 H 3.202431 3.345887 9.856818 0.107382 1.096759 0.81532145E+01 0.79687578E+02 1.703725 1.631290 -0.778319 2.505725 0.999691 3.329611 9.025938 0.512012 1.223952 -0.723482 -0.020222 -0.012122 -0.031255 0.039150 -0.003506 0.007625 0.013066 0.004555 0.013561 -0.017048 0.001913 0.015135 1.725789 1.845100 0.045469 0.384583 1.545440 0.121455 1.786827 -0.000002 25 H 16.098168 10.012664 15.706394 0.431942 0.417465 0.23436936E+01 0.17039141E+02 0.956400 0.922380 -1.258356 2.484117 0.999965 1.894707 4.663726 0.618884 1.361288 -0.693488 0.000507 -0.019690 0.017701 0.026482 -0.000050 -0.000289 -0.012012 -0.008963 0.023613 -0.008599 -0.008169 0.016768 0.964138 0.786467 -0.016835 -0.006054 1.146186 -0.095141 0.959761 0.000012 26 H 8.590066 5.296076 20.815573 0.101849 1.129289 0.82926496E+01 0.82896926E+02 1.828321 1.708952 -1.435634 2.180067 0.993939 3.941560 11.471012 0.463942 1.320680 -0.696991 -0.027122 0.007828 0.017432 0.033178 -0.005333 -0.002623 0.005860 0.004566 0.015781 -0.009396 -0.000725 0.010121 1.891261 2.371855 -0.319402 -0.405871 1.553946 0.068696 1.747981 -0.000008 27 H 7.360916 2.446772 0.396178 0.100680 1.159306 0.87465542E+01 0.87882203E+02 1.817626 1.724986 -1.251453 2.273840 0.995316 3.708004 10.532499 0.477833 1.275750 -0.708846 -0.005214 -0.001599 0.036473 0.036878 -0.006441 -0.003930 0.001953 0.001500 0.034037 -0.012218 -0.000666 0.012884 1.853170 1.640058 -0.058458 -0.001327 1.458516 -0.193353 2.460935 -0.000077 28 H 12.469525 4.005187 18.726439 0.106245 1.168786 0.85130793E+01 0.83569841E+02 1.739085 1.636541 -0.797773 2.497168 0.999485 3.273280 8.708124 0.528865 1.179773 -0.734865 0.033161 -0.010708 -0.020124 0.040240 -0.009474 -0.007178 -0.001554 0.018424 0.029850 -0.018839 0.003368 0.015471 1.782646 2.252301 -0.237846 -0.260420 1.494403 0.045802 1.601234 -0.000087 29 H 10.746638 4.852448 17.505432 0.101194 1.078857 0.76560238E+01 0.72638997E+02 1.590976 1.505881 -0.765159 2.505317 0.999474 3.169504 8.087892 0.581206 1.110732 -0.751675 0.014339 -0.003824 -0.035229 0.038227 -0.008467 -0.005142 -0.001038 0.017565 0.041940 -0.019445 0.003449 0.015995 1.618928 1.437871 -0.066726 0.011217 1.306422 -0.128769 2.112492 0.000038 30 H 13.839630 6.197972 21.542982 0.099241 1.166866 0.85009207E+01 0.83397314E+02 1.726539 1.626097 -0.814413 2.482330 0.999279 3.341338 8.878226 0.535257 1.166428 -0.737164 -0.030150 0.021461 0.013757 0.039482 -0.003487 -0.010210 0.003563 -0.007378 -0.047255 -0.020173 0.005228 0.014944 1.769269 2.168557 -0.222318 -0.323029 1.628662 0.090350 1.510590 0.000025 31 H 15.685325 7.424845 20.954127 0.115663 1.163238 0.84073484E+01 0.82114056E+02 1.708323 1.605339 -1.015238 2.396745 0.997974 3.305102 8.714765 0.545559 1.149492 -0.741102 -0.001583 0.038418 0.005503 0.038843 -0.006916 -0.009350 0.005197 -0.012115 -0.036868 -0.017378 -0.000571 0.017949 1.750602 1.531879 0.105707 -0.057453 2.375256 0.082632 1.344671 -0.000016 32 H 17.536444 4.083673 19.750439 0.122504 1.111551 0.79665113E+01 0.76894861E+02 1.675340 1.577499 -0.850745 2.479802 0.999394 3.207692 8.453673 0.541721 1.171389 -0.736395 0.030588 -0.019791 -0.016243 0.039889 -0.007614 -0.007990 0.007142 -0.006007 -0.036598 -0.016219 -0.001698 0.017916 1.716756 2.165528 -0.213968 -0.280232 1.553599 0.091916 1.431142 -0.000024 33 H 15.688901 2.846029 20.397746 0.100091 1.192176 0.86893372E+01 0.85964184E+02 1.765647 1.653589 -1.019351 2.382219 0.998147 3.437882 9.260832 0.524657 1.180048 -0.732891 0.005060 -0.038368 -0.006838 0.039300 -0.006030 -0.008947 0.008362 -0.010611 -0.032115 -0.016568 -0.001440 0.018008 1.815185 1.594184 0.196896 -0.057603 2.498893 0.019745 1.352479 0.000000 34 H 13.597849 13.492722 3.950954 0.108375 1.106556 0.82906394E+01 0.81831507E+02 1.730336 1.654410 -1.201056 2.301610 0.995775 3.587095 9.954042 0.501238 1.238025 -0.717349 -0.028162 -0.018723 0.013940 0.036578 0.010587 -0.002698 0.000204 0.008795 -0.001252 -0.011511 -0.000530 0.012041 1.743641 1.774361 0.375822 -0.170869 1.730459 -0.113699 1.726101 -0.000001 35 H 14.076725 13.453997 1.703781 0.096308 1.001709 0.72308368E+01 0.70172527E+02 1.730094 1.628821 -1.171093 2.314035 0.994486 3.809363 11.089631 0.458710 1.375908 -0.686704 -0.018098 -0.024080 -0.020111 0.036219 0.012626 0.001120 0.001781 -0.000724 0.021631 -0.016245 0.005875 0.010370 1.794377 1.658141 0.299329 0.268944 1.836573 0.374950 1.888416 0.000004 36 H 11.056317 2.982391 2.247173 0.101648 1.191988 0.85659456E+01 0.84297762E+02 1.751687 1.630613 -1.036227 2.375984 0.997675 3.418436 9.133410 0.534697 1.164013 -0.736651 0.028724 0.024185 -0.008582 0.038518 0.015246 0.002068 0.003488 0.002252 0.004726 -0.016151 0.000568 0.015583 1.808545 1.894799 0.474939 -0.364604 1.748997 -0.264138 1.781841 0.000001 37 H 10.614622 2.965291 4.511665 0.118993 1.164162 0.84426152E+01 0.82425135E+02 1.705477 1.606948 -0.977964 2.417788 0.998359 3.245821 8.516256 0.546973 1.146985 -0.742584 0.021804 0.022827 0.022160 0.038568 0.016627 0.000394 0.003152 -0.000119 -0.000753 -0.016734 -0.000384 0.017118 1.737114 1.601014 0.306007 0.227797 1.692690 0.354110 1.917637 -0.000018 38 H 17.858465 14.728683 19.518794 0.100002 1.131025 0.81134687E+01 0.79813609E+02 1.776317 1.650980 -1.041004 2.375099 0.997133 3.579835 9.983287 0.494228 1.259820 -0.712775 -0.023701 0.014133 -0.024947 0.037199 -0.004428 0.013040 0.001820 -0.004628 0.012672 -0.015246 0.001511 0.013736 1.849172 1.935506 -0.414716 0.432952 1.885644 -0.295611 1.726367 -0.000002 39 H 18.313509 12.512712 19.092308 0.122761 1.045900 0.74868664E+01 0.71225549E+02 1.612024 1.532666 -0.869520 2.472302 0.999365 3.170195 8.322569 0.547198 1.176593 -0.734820 -0.015777 -0.015832 -0.033112 0.039950 0.000149 0.013731 0.002232 -0.006827 0.016388 -0.015325 0.000492 0.014833 1.639467 1.458594 0.075254 0.275728 1.610510 0.325911 1.849297 -0.000009 40 H 17.827492 10.478814 0.608339 0.113390 1.022441 0.71366913E+01 0.68955248E+02 1.740066 1.606000 -1.298887 2.258110 0.994015 3.801424 11.002009 0.467746 1.355270 -0.690074 0.022519 -0.013801 0.023294 0.035216 -0.005750 0.006986 0.008714 -0.003918 0.004553 -0.014343 0.004159 0.010185 1.819506 1.948250 -0.413245 0.426539 1.837116 -0.315990 1.673152 0.000000 41 H 17.430978 12.700777 0.967713 0.107385 1.096754 0.81531719E+01 0.79687059E+02 1.703720 1.631285 -0.778315 2.505728 0.999691 3.329601 9.025905 0.512012 1.223952 -0.723482 0.019144 0.013761 0.031255 0.039150 -0.000747 0.015019 0.001822 -0.008226 0.013560 -0.017048 0.001913 0.015135 1.725784 1.625611 0.140230 0.263946 1.764920 0.304935 1.786821 -0.000003 42 H 9.151528 5.445434 16.767199 0.431955 0.417463 0.23436854E+01 0.17039074E+02 0.956396 0.922376 -1.258359 2.484115 0.999965 1.894712 4.663744 0.618886 1.361283 -0.693489 0.017877 -0.008271 -0.017700 0.026482 -0.003297 -0.011142 0.004496 0.006075 0.023617 -0.008600 -0.008169 0.016769 0.964133 1.077407 -0.142449 -0.089746 0.855236 0.032153 0.959758 0.000011 43 H 6.790771 4.816413 9.991042 0.101845 1.129291 0.82926629E+01 0.82897027E+02 1.828319 1.708949 -1.435626 2.180070 0.993939 3.941555 11.470966 0.463944 1.320674 -0.696992 -0.003564 -0.028003 0.017433 0.033178 -0.001995 0.004340 -0.004731 -0.010894 0.015781 -0.009396 -0.000726 0.010122 1.891258 1.449984 0.078615 -0.097811 2.475811 -0.399854 1.747978 -0.000008 44 H 6.640530 6.758805 11.220709 0.100677 1.159306 0.87465574E+01 0.87882220E+02 1.817625 1.724986 -1.251443 2.273844 0.995316 3.708003 10.532486 0.477834 1.275748 -0.708847 -0.003534 -0.004153 0.036472 0.036878 -0.003871 0.000235 -0.004382 -0.010406 0.034037 -0.012218 -0.000665 0.012883 1.853168 1.444492 0.025978 -0.178040 1.654080 0.075422 2.460933 -0.000077 45 H 7.143379 8.889774 7.901908 0.106240 1.168787 0.85130786E+01 0.83569791E+02 1.739082 1.636539 -0.797770 2.497168 0.999485 3.273279 8.708105 0.528867 1.179770 -0.734866 0.003314 0.034689 -0.020124 0.040240 0.000208 -0.004272 -0.005974 -0.026425 0.029850 -0.018839 0.003369 0.015471 1.782643 1.440371 0.112704 -0.061176 2.306326 -0.257243 1.601232 -0.000086 46 H 7.238313 6.972177 6.680901 0.101188 1.078853 0.76559835E+01 0.72638514E+02 1.590973 1.505878 -0.765154 2.505321 0.999474 3.169494 8.087859 0.581206 1.110734 -0.751675 0.002173 0.014680 -0.035229 0.038227 0.000586 -0.002991 -0.004309 -0.024369 0.041940 -0.019444 0.003449 0.015995 1.618926 1.278508 0.002078 -0.113774 1.465780 0.061340 2.112490 0.000040 47 H 9.699629 9.278463 10.718451 0.099239 1.166864 0.85009016E+01 0.83397120E+02 1.726542 1.626099 -0.814407 2.482334 0.999279 3.341334 8.878229 0.535254 1.166434 -0.737163 0.007752 -0.036187 0.013756 0.039482 -0.005076 -0.000776 -0.010786 -0.000017 -0.047255 -0.020173 0.005229 0.014944 1.769272 1.551683 0.044019 -0.045095 2.245542 -0.332382 1.510591 0.000026 48 H 11.557607 10.486655 10.129596 0.115661 1.163253 0.84074928E+01 0.82115907E+02 1.708346 1.605359 -1.015245 2.396741 0.997973 3.305129 8.714890 0.545552 1.149501 -0.741100 0.034644 -0.016683 0.005503 0.038843 -0.009153 0.001065 -0.010644 -0.001760 -0.036868 -0.017378 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0.060011 -0.117637 -0.076171 0.020624 0.055547 10.787530 6.147845 -1.631709 -0.402080 17.897505 -3.122166 8.317239 -0.001458 207 O 11.624119 14.021017 8.486432 -0.585293 32.760869 0.50207330E+03 0.11873715E+05 8.136110 6.924473 0.326410 2.150975 0.995743 27.835972 72.749608 0.723184 0.358127 -1.138836 -0.037986 -0.031180 -0.018498 0.052510 -0.022950 -0.016055 0.002444 -0.141165 0.114352 -0.095078 0.038479 0.056599 9.183449 7.483455 1.642894 -1.185429 12.646078 -2.848639 7.420813 -0.004013 208 O 12.945201 12.511284 9.400023 -0.624035 35.051446 0.54857749E+03 0.13253693E+05 8.463292 7.212311 0.402840 2.150356 0.997640 28.857242 76.035044 0.712960 0.355584 -1.141756 -0.036270 -0.034121 -0.015221 0.052071 -0.037544 0.020606 0.050118 0.098687 0.016619 -0.094132 0.034496 0.059636 9.532995 15.443855 -0.406313 0.915351 7.279541 -0.569942 5.875590 -0.003893 209 O 15.844019 13.038051 8.383166 -0.559007 33.147001 0.47358103E+03 0.11017182E+05 8.163835 6.677367 0.456563 2.197858 0.997755 27.181897 70.035624 0.745731 0.353059 -1.145009 0.022010 -0.038817 -0.007501 0.045248 0.068747 0.028403 -0.034863 -0.032684 0.088181 -0.100290 0.039201 0.061089 9.484069 8.939191 -2.479809 4.011916 6.626525 -1.970025 12.886491 -0.003638 210 O 7.314058 8.926307 17.554142 -0.641084 31.274430 0.50839097E+03 0.12058723E+05 7.796398 6.891048 0.513069 2.182623 0.998371 28.845917 75.458808 0.737222 0.350271 -1.145363 -0.007109 0.037024 -0.064325 0.074558 -0.019500 0.057474 0.035184 -0.025674 -0.067419 -0.084839 0.034247 0.050592 8.559275 7.619086 0.647293 2.461281 6.057625 0.518840 12.001112 -0.004365 211 O 5.341189 8.014689 17.201912 -0.593982 33.110815 0.52239967E+03 0.12464310E+05 8.166886 7.038007 0.350912 2.149131 0.997601 28.088442 73.478813 0.721960 0.355572 -1.142094 -0.004324 0.010097 -0.045387 0.046698 0.007407 -0.056825 -0.009369 -0.035940 -0.180125 -0.091444 0.034460 0.056984 9.106950 8.718293 1.826731 -2.599651 6.604812 -2.197323 11.997744 -0.005171 212 O 15.741296 13.637526 10.501311 -0.723569 49.869161 0.77917840E+03 0.20564304E+05 10.820554 8.717131 0.109026 2.034220 0.996262 31.189322 86.072324 0.634582 0.365714 -1.133039 0.061310 -0.021762 -0.044336 0.078729 0.046338 -0.044701 0.034999 -0.023960 -0.073603 -0.087105 0.026974 0.060131 12.632567 12.525409 -4.825182 -2.749782 11.296092 4.038711 14.076199 -0.003133 213 O 14.818559 9.534485 4.645456 -0.428733 18.105800 0.23773071E+03 0.46801690E+04 5.342023 4.641686 0.742224 2.392930 0.998195 22.367780 53.952817 0.915445 0.339858 -1.149791 0.061265 -0.015107 -0.032616 0.071032 0.005733 -0.083814 0.031259 0.006036 0.056415 -0.087005 -0.007799 0.094804 5.721074 4.784565 -0.972073 -0.131614 3.994506 -0.333850 8.384151 0.002896 214 O 15.934960 9.195536 2.806151 -0.594349 39.834027 0.57130880E+03 0.13927356E+05 9.288638 7.432845 0.232891 2.126019 0.995066 27.924379 73.625458 0.692848 0.362636 -1.137498 0.009843 0.089539 0.038674 0.098030 0.032189 -0.045116 0.018471 -0.019195 -0.117690 -0.076194 0.020636 0.055558 10.786459 14.862242 -5.394115 -3.025536 9.180603 0.868360 8.316531 -0.001461 215 O 4.292083 9.200399 2.338099 -0.585278 32.759779 0.50205290E+03 0.11873112E+05 8.135929 6.924334 0.326163 2.150911 0.995739 27.835434 72.747836 0.723191 0.358128 -1.138836 0.043681 0.022500 0.018493 0.052500 -0.067103 -0.004121 -0.015717 0.063414 0.114318 -0.095072 0.038470 0.056602 9.183221 13.030274 -0.752132 -3.085085 7.098725 0.040843 7.420664 -0.003998 216 O 5.154490 7.389100 1.424508 -0.624046 35.053264 0.54861229E+03 0.13254765E+05 8.463638 7.212587 0.402691 2.150305 0.997639 28.857757 76.037463 0.712938 0.355589 -1.141750 0.045707 0.019777 0.015230 0.052079 0.010164 0.054185 -0.000952 -0.122334 0.016579 -0.094138 0.034493 0.059644 9.533409 8.266984 2.692659 -0.160442 14.457434 1.066313 5.875810 -0.003890 217 O 3.521829 4.936540 2.441365 -0.558997 33.145442 0.47355444E+03 0.11016401E+05 8.163559 6.677164 0.456383 2.197816 0.997752 27.181263 70.033315 0.745746 0.353058 -1.145011 0.026899 -0.035588 0.007491 0.045235 0.035235 -0.020743 0.039902 0.122475 0.088168 -0.100281 0.039202 0.061079 9.483725 5.184858 -0.858881 -0.218375 10.380301 4.463974 12.886017 -0.003633 218 O 13.630774 13.079378 14.919451 -0.641082 31.271647 0.50833337E+03 0.12056979E+05 7.795805 6.890544 0.513350 2.182718 0.998373 28.845080 75.454694 0.737270 0.350259 -1.145376 -0.031177 0.021199 0.064315 0.074551 -0.022726 0.055097 0.038838 -0.010789 -0.067354 -0.084859 0.034250 0.050609 8.558592 6.773581 1.012060 1.451863 6.902140 2.053842 12.000054 -0.004355 219 O 15.249729 14.529289 15.271681 -0.593982 33.110617 0.52239535E+03 0.12464177E+05 8.166828 7.037954 0.350909 2.149129 0.997601 28.088411 73.478560 0.721966 0.355570 -1.142096 -0.007554 0.007956 0.045406 0.046713 -0.008001 -0.031129 -0.048474 0.035415 -0.180158 -0.091466 0.034479 0.056986 9.106896 8.266353 2.021798 -3.047796 7.056609 -1.515735 11.997725 -0.005174 220 O 3.012178 5.268470 0.323220 -0.723544 49.867749 0.77915140E+03 0.20563431E+05 10.820419 8.717046 0.109032 2.034241 0.996259 31.188648 86.070365 0.634577 0.365719 -1.133034 -0.004337 -0.064906 0.044336 0.078723 0.023045 0.014407 -0.054909 0.083874 -0.073547 -0.087091 0.026980 0.060111 12.632391 7.977243 -2.861494 2.617837 15.843992 -4.125307 14.075938 -0.003139 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.994979 The total net atomic charge of the unit cell is -0.000007 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 221684 The rms potential error without charges in kcal/mol is= 7.01772 The rms potential error with partial charges in kcal/mol is= 1.79664 The RRMSE value at monopole order= 0.25601 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.79794 The RRMSE value at monopole order with cloud penetration is= 0.25620 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39303 The RRMSE value at dipole order= 0.05601 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37602 The RRMSE value at dipole order with cloud penetration= 0.05358 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.